(N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate

C8H10N6O3 — CID 139724194

IUPAC(N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate
SMILES[H]/N=C(\N=C(N)N)N(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H10N6O3/c9-7(10)12-8(11)13(17-14(15)16)6-4-2-1-3-5-6/h1-5H,(H5,9,10,11,12)
InChIKeySJCUIJXYRFZQBI-UHFFFAOYSA-N
MW238.21 g/mol
LogP-0.18
Rot. Bonds3

About (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate

(N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate (PubChem CID 139724194) has the molecular formula C8H10N6O3 and a molecular weight of 238.21 g/mol. Its IUPAC name is (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate.

Molecular Properties

Compound Name(N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate
PubChem CID139724194
Molecular FormulaC8H10N6O3
Molecular Weight238.21 g/mol
Exact Mass238.08
IUPAC Name(N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate
SMILES[H]/N=C(\N=C(N)N)N(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H10N6O3/c9-7(10)12-8(11)13(17-14(15)16)6-4-2-1-3-5-6/h1-5H,(H5,9,10,11,12)
InChIKeySJCUIJXYRFZQBI-UHFFFAOYSA-N
XLogP-0.18
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate?
The IUPAC name of (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate (CID 139724194) is (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate.
What is the SMILES notation for (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate?
The canonical SMILES for (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate is [H]/N=C(\N=C(N)N)N(O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate?
The InChIKey is SJCUIJXYRFZQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O3/c9-7(10)12-8(11)13(17-14(15)16)6-4-2-1-3-5-6/h1-5H,(H5,9,10,11,12).
What are the key properties of (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate?
(N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate has a molecular weight of 238.21 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-[N-(diaminomethylidene)carbamimidoyl]anilino) nitrate is sourced from PubChem (CID 139724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).